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Outline:Creating an Input File About Orca input file. Create a 3D model of a water molecule in Avogadro. Optimize the geometry of the molecule in Avogadro. Measure O-H bond length in the water molecule. Measure the bond angle of the water molecule Save the structure in .xyz file format. About xyz file. About Spin multiplicity. Generate the input file for Orca using Avogadro. Save the structure in .inp file format.
Creating an Input File About Orca input file. Create a 3D model of a water molecule in Avogadro. Optimize the geometry of the molecule in Avogadro. Measure O-H bond length in the water molecule. Measure the bond angle of the water molecule Save the structure in .xyz file format. About xyz file. About Spin multiplicity. Generate the input file for Orca using Avogadro. Save the structure in .inp file format.
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